Search results for "Kinetic energy"
showing 10 items of 400 documents
Mechanical work and efficiency in ergometer bicycling at aerobic and anaerobic thresholds
1987
Internal and external mechanical work, energy consumption and mechanical efficiency were studied in constant-load ergometer bicycling at five different power outputs below, equal to, and above the aerobic (AerT) and anaerobic (AnT) thresholds. The gross, net and true efficiencies of the whole body in five male subjects were calculated. The work against the external load was defined as the external mechanical work. The internal mechanical work was calculated as the sum of the increments of kinetic and potential energy in all body segments by using methods of film analysis. Total energy consumption was measured by combining aerobic and anaerobic energy production. When the power output of the…
Application of a Novel Refinement Method for Accurate Determination of Chemical Diffusion Coefficients in Electroactive Materials by Potential Step T…
2005
We describe application of a novel refinement method for an accurate determination of the chemical diffusion coefficient, D, and the generalized kinetic parameter, A, from experimental potentiostatic intermittent titration technique (PITT) data suited for a variety of electrochemically doped electroactive polymers and inorganic intercalation host materials. The proposed, simple, two-step refinement procedure, based on earlier derived analytical expressions for the PITT response, is exemplified by the analysis of chronoamperometric responses to small-amplitude potential perturbation for p- and n-doped poly(fluorenone-bithiophene) (PFDOBT-HH) thin film electrode. The initial p-doping and the …
A stellar flare-coronal mass ejection event revealed by X-ray plasma motions
2019
Coronal mass ejections (CMEs), often associated with flares, are the most powerful magnetic phenomena occurring on the Sun. Stars show magnetic activity levels up to 10^4 times higher, and CME effects on stellar physics and circumstellar environments are predicted to be significant. However, stellar CMEs remain observationally unexplored. Using time-resolved high-resolution X-ray spectroscopy of a stellar flare on the active star HR 9024 observed with Chandra/HETGS, we distinctly detected Doppler shifts in S XVI, Si XIV, and Mg XII lines that indicate upward and downward motions of hot plasmas (~10-25 MK) within the flaring loop, with velocity v~100-400 km/s, in agreement with a model of fl…
Analysis of an impedance function of zinc anodic dissolution
2004
Zinc anodic dissolution has been studied by means of electrochemical impedance spectroscopy (EIS). The kinetic study of the oxidation mechanism has allowed us to propose a theoretical impedance function for this system in deaerated sulphate medium. Relevant information on the faradaic process is provided by analysis of the theoretical impedance function. Kinetic parameters of this system can be calculated from the fitting of experimental data to the faradaic impedance function deduced theoretically. The physical measurements of this function are analysed by means of the dependence of simulated EIS spectra on kinetic parameters.
The influence of pH on the stability of antazoline: kinetic analysis
2015
Degradation of the drug antazoline was studied in aqueous solutions by means of pH-rate profiling (pH 0–7.4). The novel approach of Runge–Kutta numerical integration in combination with multi-parameter optimisation was applied to UV-Vis spectral data to determine a valid kinetic model and kinetic parameters of the degradation process. The overall degradation mechanism was found to be dependent on the environmental pH. In the pH range of 3.0–7.4, the formation of the antazoline hydrolysis product (N-(2-aminoethyl)-2-(N-benzylanilino)acetamide) through three different pathways (acidic, non-catalysed, and semi-alkaline hydrolysis) was observed. In highly acidic media (pH 0–2), the degradation …
A quantum mechanics-molecular mechanics study of dissociative electron transfer : The methylchloride radical anion in aqueous solution
2002
The dissociative electron transfer reaction CH3Cl+e−→CH3•+Cl− in aqueous solution is studied by using a QM/MM method. In this work the quantum subsystem (a methylchloride molecule plus an electron) is described using density functional theory while the solvent (300 water molecules) is described using the TIP3P classical potential. By means of molecular dynamics simulations and the thermodynamic integration technique we obtained the potential of mean force (PMF) for the carbon–chlorine bond dissociation of the neutral and radical anion species. Combining these two free energy curves we found a quadratic dependence of the activation free energy on the reaction free energy in agreement with Ma…
Internal Structure and Dynamics of the Decamer D(ATGCAGTCAG) 2 In Li + -H 2 O Solution: A molecular Dynamics Simulation Study
2003
Molecular dynamics simulation of the decamer d(ATGCAGTCAG) 2 in aqueous solution, electroneutralized by Li + ions has been carried out. Emphasis is on the verification of the equilibrium conditions and the related structural and dynamical properties. Applicability of the kinetic part of Boltzmann's H function as a measure of thermodynamic equilibrium is tested. Overall structural stability has been confirmed by different RMSDs. Conformational and helicoidal parameters have been analyzed statistically and dynamically. Dynamical analysis reveals the existence of dynamical sub-states, which typically appear as abrupt changes from a mean level to another in the value of parameter. In statistica…
Temperature at Small Scales: A Lower Limit for a Thermodynamic Description
2011
We analyze the concept of equilibrium temperature in a set of interacting argon atoms, confined in a nanostructure, a zeolite with an intricate distribution of channels through which the atoms may move. The temperature is computed following two procedures: by averaging over the kinetic energy of the particles and over the forces acting on them. It is shown that for external surfaces and for regions which do not fall under the whole pattern of potential energy distribution, smaller than a quarter of a crystal unit cell, both temperatures, kinetic and configurational, show significant differences. The configurational temperature accounts for the different interactions on the particles in the …
Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations.
2019
Using atomistic molecular dynamics simulations, we study the temperature dependence of the mechanical unfolding of a model supramolecular complex, a dimer of interlocked calixarene capsules. This system shows reversible transitions between two conformations that are stabilized by different networks of hydrogen bonds. We study the forced dissociation and formation of these networks as a function of temperature and find a strong impact of the nonequilibrium conditions imposed by pulling the system mechanically. The kinetics of the transition between the two conformations is ideally suited to investigate the range of validity of the stochastic models employed in the analysis of force dependent…
A theoreticalab initiostudy on the H2NO + O3reaction
2003
The deviation of the NH2 pseudo-first-order decay Arrhenius plots of the NH2 + O3 reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH2 radicals due to the subsequent reactions of the products of this reaction with ozone. Although these products have not yet been characterized experimentally, the radical H2NO has been postulated, because it can regenerate NH2 radicals through the reactions: H2NO + O3 NH2 + O2 and H2NO + O3 HNO + OH + O2. With the purpose of providing a reasonable explanation from a theoretical point of view to the kinetic observed behaviour of the NH2 + O3 system, we have carried ab initio electronic structure calculat…